CCL:G: Field keyword: Gaussian 09
- From: Geoffrey Hutchison <geoffh,pitt.edu>
- Subject: CCL:G: Field keyword: Gaussian 09
- Date: Wed, 28 Mar 2012 10:43:21 -0400
Sent to CCL by: Geoffrey Hutchison [geoffh%pitt.edu]
On Mar 28, 2012, at 7:12 AM, Avik Sanyal avik.sanyal-.-aci.uni-heidelberg.de
wrote:
> I am unable to figure out how to specify an octahedral field (simulating
the situation where a central atom is surrounded by six point charges in an
octahedral geometry) in the above format. Any help will be appreciated.
You don't want the field keyword, you want to add point charges:
http://www.gaussian.com/g_tech/g_ur/k_charge.htm
Hope that helps,
-Geoff
---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geoffh:_:pitt.edu
web: http://hutchison.chem.pitt.edu/